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- ChemComp-1B3: N-{[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]sulfonyl}-L-threoni... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1B3
NameName: N-{[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide

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Chemical information

Composition
Formula: C18H18ClN5O4S / Number of atoms: 47 / Formula weight: 435.885 / Formal charge: 0
Others

4hws

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1B3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HWS
History
Create componentNov 20, 2012
Initial releaseSep 18, 2013
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(NS(=O)(=O)c3cccc(c2ccc1c(nc(Cl)nc1N)c2)c3)C(N)C(O)C
CACTVS 3.370C[CH](O)[CH](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)nc(Cl)nc3c2
OpenEye OEToolkits 1.7.6CC(C(C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)nc(nc3N)Cl)N)O

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SMILES CANONICAL

CACTVS 3.370C[C@@H](O)[C@H](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)nc(Cl)nc3c2
OpenEye OEToolkits 1.7.6C[C@H]([C@@H](C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)nc(nc3N)Cl)N)O

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InChI

InChI 1.03InChI=1S/C18H18ClN5O4S/c1-9(25)15(20)17(26)24-29(27,28)12-4-2-3-10(7-12)11-5-6-13-14(8-11)22-18(19)23-16(13)21/h2-9,15,25H,20H2,1H3,(H,24,26)(H2,21,22,23)/t9-,15+/m1/s1

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InChIKey

InChI 1.03MSFGWBJSNPMREF-PSLIRLAXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide
OpenEye OEToolkits 1.7.6(2S,3R)-2-azanyl-N-[3-(4-azanyl-2-chloranyl-quinazolin-7-yl)phenyl]sulfonyl-3-oxidanyl-butanamide

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PDB entries

Showing all 1 items

PDB-4hws:
Crystal structure of E. coli Threonyl-tRNA synthetase bound to a novel inhibitor

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